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Add functional form converters #12

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merged 8 commits into from
May 3, 2018
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@emarinri emarinri commented May 2, 2018

This PR adds the necessary functions to perform functional form conversions. It has the following features

  • Functions to convert coefficients between functional forms. These are included in bond_converters.py, angle_converters.py, dihedral_converters.py
  • A wrapper function that dispatches calls to each of the converters.
  • The wrapper function uses a registry of converter functions that is built via decorating each of the converters.
  • Tests for the converters
  • Modified the metadata to include a canonical representation of a functional form (in similar fashion of what we currently have with the LJ-AB potential)

@janash janash merged commit 95c235d into MolSSI:master May 3, 2018
@emarinri emarinri deleted the func_form_conv branch May 10, 2018 18:47
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